NP-MRD: Showing NP-Card for [(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid (NP0254548)

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Record Information

Version

1.0

Created at

2022-09-07 18:45:07 UTC

Updated at

2022-09-07 18:45:08 UTC

NP-MRD ID

NP0254548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid

Description

2-[(3S,6R,9S,12S,15R,18S,21S,25R)-5,8,11,14,17,20,23-heptahydroxy-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. It was first documented in 2002 (PMID: 35412727). Based on a literature review a significant number of articles have been published on 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-5,8,11,14,17,20,23-heptahydroxy-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid (PMID: 36099392) (PMID: 31661213) (PMID: 31593386) (PMID: 29589881).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220452D          

 73 73  0  0  1  0            999 V2000
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M  END

     RDKit          3D

166166  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309072220452D          

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    5.4206   -2.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    0.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -0.4719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.1596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3662   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -0.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  4  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  4  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  4  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  4  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  4  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 59 64  1  0  0  0  0
 64 65  1  4  0  0  0
 64 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  6  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 67 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 13 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCCCC[C@@H]1CC(O)=N[C@@H](CCC(=O)OC)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(O)=O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C53H93N7O13/c1-14-35(12)21-19-17-15-16-18-20-22-36-28-42(61)54-37(23-24-44(64)72-13)47(65)55-38(25-30(2)3)48(66)56-39(26-31(4)5)50(68)59-45(33(8)9)52(70)58-41(29-43(62)63)49(67)57-40(27-32(6)7)51(69)60-46(34(10)11)53(71)73-36/h30-41,45-46H,14-29H2,1-13H3,(H,54,61)(H,55,65)(H,56,66)(H,57,67)(H,58,70)(H,59,68)(H,60,69)(H,62,63)/t35?,36-,37+,38+,39-,40-,41+,45+,46+/m1/s1

> <INCHI_KEY>
KJNHTJYGRAVXDA-RSFFFRAASA-N

> <FORMULA>
C53H93N7O13

> <MOLECULAR_WEIGHT>
1036.363

> <EXACT_MASS>
1035.683136083

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
114.27927286266859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6R,9S,12S,15R,18S,21S,25R)-5,8,11,14,17,20,23-heptahydroxy-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid

> <JCHEM_LOGP>
11.757972861999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3731352322156862

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9381261038313347

> <JCHEM_POLAR_SURFACE_AREA>
318.03

> <JCHEM_REFRACTIVITY>
275.79409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6R,9S,12S,15R,18S,21S,25R)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.404   0.230   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.070   1.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.737   0.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.737  -1.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.403   1.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.069   0.230   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.736   1.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.402   0.230   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.068   1.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.735   0.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.401   1.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.067   0.230   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.266   1.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.091   1.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.674   3.421   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.137   4.730   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.210   3.307   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.586   4.280   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.411   5.810   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.999   6.424   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.824   7.954   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.062   8.870   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.412   8.567   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.237  10.098   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.011   3.697   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.219   2.171   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       6.229   4.640   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       7.654   4.057   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.446   5.583   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.021   6.166   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.803   5.223   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.813   7.692   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.872   5.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.664   6.526   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      10.297   4.417   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      11.514   5.360   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.307   6.886   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.524   7.828   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.316   9.354   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.950   7.245   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.940   4.777   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.157   5.720   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      13.148   3.251   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      14.573   2.668   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.791   3.611   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.583   5.137   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.216   3.028   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.781   1.142   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.206   0.559   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      13.563   0.199   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      12.138   0.782   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.346  -0.744   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.771  -1.327   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.989  -0.384   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.979  -2.853   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.920  -0.161   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      11.128  -1.687   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0       9.495   0.422   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       8.277  -0.521   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.485  -2.047   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.911  -2.630   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.450  -2.583   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.118  -4.156   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.852   0.062   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       6.644   1.588   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0       5.634  -0.881   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0       4.209  -0.298   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.417  -1.824   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.199  -2.767   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.842  -2.407   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.991  -1.241   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       2.263  -2.598   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       1.566  -0.658   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   73                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   18   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   44   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   59   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   71                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   67   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   13                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  146    0
END

View in JSmol

Synonyms

Value	Source
2-[(3S,6R,9S,12S,15R,18S,21S,25R)-5,8,11,14,17,20,23-Heptahydroxy-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetate	Generator

Chemical Formula

C₅₃H₉₃N₇O₁₃

Average Mass

1036.3630 Da

Monoisotopic Mass

1035.68314 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCC[C@@H]1CC(O)=N[C@@H](CCC(=O)OC)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(O)=O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(=O)O1

InChI Identifier

InChI=1S/C53H93N7O13/c1-14-35(12)21-19-17-15-16-18-20-22-36-28-42(61)54-37(23-24-44(64)72-13)47(65)55-38(25-30(2)3)48(66)56-39(26-31(4)5)50(68)59-45(33(8)9)52(70)58-41(29-43(62)63)49(67)57-40(27-32(6)7)51(69)60-46(34(10)11)53(71)73-36/h30-41,45-46H,14-29H2,1-13H3,(H,54,61)(H,55,65)(H,56,66)(H,57,67)(H,58,70)(H,59,68)(H,60,69)(H,62,63)/t35?,36-,37+,38+,39-,40-,41+,45+,46+/m1/s1

InChI Key

KJNHTJYGRAVXDA-RSFFFRAASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Methyl ester
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27023611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Freebody J: "The Root of All Evil is Inactivity": The Response of French Psychiatrists to New Approaches to Patient Work and Occupation, 1918-1939. 2021. [PubMed:36099392 ]
Authors unspecified: Childhood Pulmonary Inflammatory Myofibroblastic Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:35412727 ]
Authors unspecified: Childhood Adrenocortical Carcinoma Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31661213 ]
Authors unspecified: Childhood Breast Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593386 ]
Authors unspecified: Cognitive Impairment in Adults with Non-Central Nervous System Cancers (PDQ(R)): Patient Version. 2002. [PubMed:29589881 ]
LOTUS database [Link]

Showing NP-Card for [(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid (NP0254548)

MOL for NP0254548 ([(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid)

3D MOL for NP0254548 ([(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid)

3D SDF for NP0254548 ([(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid)

3D-SDF for NP0254548 ([(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid)

PDB for NP0254548 ([(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid)

3D PDB for NP0254548 ([(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid)

SMILES for NP0254548 ([(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid)

INCHI for NP0254548 ([(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid)

Structure for NP0254548 ([(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid)

3D Structure for NP0254548 ([(3s,6r,9s,12s,15r,18s,21s,25r)-5,8,11,14,17,20,23-heptahydroxy-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid)